4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide

C20H20ClN5O2S — CID 5136039

IUPAC4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(CNC(=O)c3ccc(Cl)cc3)n2)c(C)c1
InChIInChI=1S/C20H20ClN5O2S/c1-12-3-8-16(13(2)9-12)23-18(27)11-29-20-24-17(25-26-20)10-22-19(28)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,25,26)
InChIKeyKULUKWNXYNIBFU-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.74
Rot. Bonds7

About 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide

4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide (PubChem CID 5136039) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
PubChem CID5136039
Molecular FormulaC20H20ClN5O2S
Molecular Weight429.93 g/mol
Exact Mass429.10
IUPAC Name4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide
SMILESCc1ccc(NC(=O)CSc2n[nH]c(CNC(=O)c3ccc(Cl)cc3)n2)c(C)c1
InChIInChI=1S/C20H20ClN5O2S/c1-12-3-8-16(13(2)9-12)23-18(27)11-29-20-24-17(25-26-20)10-22-19(28)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,25,26)
InChIKeyKULUKWNXYNIBFU-UHFFFAOYSA-N
XLogP3.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide with MolForge

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Related Compounds

N-[[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]-4-methoxybenzamide
CID 3358707
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 4297123
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
CID 2455927
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 7982486
2,4-dichloro-N-[(1S)-1-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]benzamide
CID 126168516
4-chloro-N-[[3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 3636188
N-(2-bromo-4-methylphenyl)-2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35989116
N-(2,4-dimethylphenyl)-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7538472
N-(5-chloro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3979106
N-[[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3660396
N-(4-fluoro-2-methylphenyl)-2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 25239272
2-[[5-(cyclopentylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 16587654

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide (CID 5136039) is 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide is Cc1ccc(NC(=O)CSc2n[nH]c(CNC(=O)c3ccc(Cl)cc3)n2)c(C)c1.
What is the InChIKey of 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide?
The InChIKey is KULUKWNXYNIBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-12-3-8-16(13(2)9-12)23-18(27)11-29-20-24-17(25-26-20)10-22-19(28)14-4-6-15(21)7-5-14/h3-9H,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,24,25,26).
What are the key properties of 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide?
4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide has a molecular weight of 429.93 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]methyl]benzamide is sourced from PubChem (CID 5136039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).